tert-butyl (1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C29H28FN5O6 — CID 11192246

IUPACtert-butyl (1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(-c2ccc(N3C[C@H](COc4ccon4)OC3=O)cc2F)cn1
InChIInChI=1S/C29H28FN5O6/c1-28(2,3)41-26(36)34-13-21-22(14-34)29(21,16-31)24-7-4-17(11-32-24)20-6-5-18(10-23(20)30)35-12-19(40-27(35)37)15-38-25-8-9-39-33-25/h4-11,19,21-22H,12-15H2,1-3H3/t19-,21-,22+,29?/m1/s1
InChIKeyVEVYQLXJZCYHEV-PNVYAQAGSA-N
MW561.57 g/mol
LogP4.54
Rot. Bonds6

About tert-butyl (1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 11192246) has the molecular formula C29H28FN5O6 and a molecular weight of 561.57 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID11192246
Molecular FormulaC29H28FN5O6
Molecular Weight561.57 g/mol
Exact Mass561.20
IUPAC Nametert-butyl (1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(-c2ccc(N3C[C@H](COc4ccon4)OC3=O)cc2F)cn1
InChIInChI=1S/C29H28FN5O6/c1-28(2,3)41-26(36)34-13-21-22(14-34)29(21,16-31)24-7-4-17(11-32-24)20-6-5-18(10-23(20)30)35-12-19(40-27(35)37)15-38-25-8-9-39-33-25/h4-11,19,21-22H,12-15H2,1-3H3/t19-,21-,22+,29?/m1/s1
InChIKeyVEVYQLXJZCYHEV-PNVYAQAGSA-N
XLogP4.54
TPSA131.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 11192246) is tert-butyl (1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(-c2ccc(N3C[C@H](COc4ccon4)OC3=O)cc2F)cn1.
What is the InChIKey of tert-butyl (1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is VEVYQLXJZCYHEV-PNVYAQAGSA-N. The full InChI is InChI=1S/C29H28FN5O6/c1-28(2,3)41-26(36)34-13-21-22(14-34)29(21,16-31)24-7-4-17(11-32-24)20-6-5-18(10-23(20)30)35-12-19(40-27(35)37)15-38-25-8-9-39-33-25/h4-11,19,21-22H,12-15H2,1-3H3/t19-,21-,22+,29?/m1/s1.
What are the key properties of tert-butyl (1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 561.57 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 11192246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).